>compound cis-Aconitic acid_cis-Aconitic acid
#instrument UPLC Q-Tof Premier, Waters
>formula C6H6O6
#smiles OC(=O)CC(C(O)=O)=C([H])C(O)=O
#RECORD LC-ESI-QTOF_train_data/PR100734.txt
>charge -1
>ionization [M-H]-
>parentmass 173.00864

>collision 5-60
85.0295 42.29
111.0084 4.528
129.0178 11.33
173.0086 3.684

